ase-geometry-optimization-starter
starsforks
How to install ase-geometry-optimization-starter?
ma-compbio-lab/skillfoundry/ase-geometry-optimization-starter
$npx -y skills add ma-compbio-lab/SkillFoundry --skill ase-geometry-optimization-starterUse this skill to optimize a tiny argon dimer with ASE and summarize the final geometry.
SKILL.md
| 1 | # ASE Geometry Optimization Starter |
| 2 | |
| 3 | Use this skill to optimize a tiny argon dimer with ASE and summarize the final geometry. |
| 4 | |
| 5 | ## What This Skill Does |
| 6 | |
| 7 | - reads a small JSON specification for an `Ar2` starting geometry |
| 8 | - attaches a deterministic Lennard-Jones calculator |
| 9 | - runs ASE `BFGS` optimization |
| 10 | - reports initial and final distances plus energy improvement |
| 11 | |
| 12 | ## Run |
| 13 | |
| 14 | ```bash |
| 15 | ./slurm/envs/chem-tools/bin/python skills/computational-chemistry-and-molecular-simulation/ase-geometry-optimization-starter/scripts/run_ase_geometry_optimization.py --input skills/computational-chemistry-and-molecular-simulation/ase-geometry-optimization-starter/examples/toy_argon_dimer.json --out scratch/chemistry/ase_geometry_optimization_summary.json |
| 16 | ``` |
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